N-[3-(1,3-thiazol-4-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 413578
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C18H21N7OS/c26-18(22-16-3-1-2-15(10-16)17-11-27-14-20-17)24-7-4-23(5-8-24)6-9-25-13-19-12-21-25/h1-3,10-14H,4-9H2,(H,22,26)
• InChIKey: HMQCFVYXSIFDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-thiazol-4-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-[3-(1,3-thiazol-4-yl)phenyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
• 别名: N-[3-(1,3-thiazol-4-yl)phenyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.179795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37697375
• LogD (pH = 7.4): 1.3565907
• Log P: 1.4068121
• 摩尔折射率: 117.5803 cm^3
• 极化性: 40.51641 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.81
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5